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ENAMINE-ZINC04932835

 MMsINC code: MMs01566337
Type: Neutral
Formula: C15H10BrNO
SMILES:   Brc1cc(ccc1)\C=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C15H10BrNO/c16-11-5-3-4-10(8-11)9-13-12-6-1-2-7-14(12)17-15(13)18/h1-9H,(H,17,18)/b13-9+

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Potential Energy
Epot(MMFF94)=79.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.155 g/mol  logS: -5.08307  SlogP: 3.9418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739368  Sterimol/B1: 2.44228  Sterimol/B2: 3.37062  Sterimol/B3: 3.70788
  Sterimol/B4: 7.53322  Sterimol/L: 13.4528 
 
 Surface and Volume Properties
  Accessible surface: 465.424  Positive charged surface: 201.378  Negative charged surface: 264.046  Volume: 244.125
  Hydrophobic surface: 385.676  Hydrophilic surface: 79.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.